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2024-08-05Set identifiers to NA if not initialized, add NEWSRanke Johannes1-2/+2
2024-06-20Use first 27 chars from InChIKey if BCPC returns moreRanke Johannes1-2/+2
2024-06-20Fix rdkit availability, prefer user/isomeric SMILESRanke Johannes1-1/+1
In cases that the user specifies an isomeric SMILES, we want to use that with rdkit. If the user does not specify a SMILES, we prefer the isomeric one from PubChem over the canonical one, where stereochemistry is not defined.
2024-04-07Bump version and dateJohannes Ranke1-2/+2
2024-04-05Delay loading of the rdkit moduleJohannes Ranke1-3/+3
According to the recommendation found here: https://rstudio.github.io/reticulate/articles/package.html#delay-loading-python-modules
2023-11-12Add pkgdown url to DESCRIPTON and _pkgdown.ymlJohannes Ranke1-1/+1
2023-11-11Start new version, rename pp to ppp, more docsRanke Johannes1-2/+2
2023-11-10Make an RStudio project and improve the docsRanke Johannes1-5/+5
2023-06-09Move reticulate to suggestsJohannes Ranke1-3/+3
We need it to check for rdkit availability
2022-11-11Update docs, use run.sh on travisJohannes Ranke1-2/+2
2021-11-19Update tests and logsJohannes Ranke1-1/+1
2021-11-18Use reticulate instead of PythonInR, alanwood has movedJohannes Ranke1-5/+5
Because the pesticide compendium at alanwood.net has moved to bcpc.org, we need to depend on a development branch of webchem at the moment.
2020-10-13Adapt to changes in webchemJohannes Ranke1-1/+0
Unfortunately, tests only pass sometimes, it seems PubChem is not always responding
2020-10-13Temporarily remove @example tagsJohannes Ranke1-3/+3
Due to r-lib/roxygen2#1158
2019-07-15Add chent$emf() function based on devEMFJohannes Ranke1-3/+4
2019-03-20Use shQuote for filename creation in chent$pdf()Johannes Ranke1-1/+1
2019-02-21Use codecov and update docsJohannes Ranke1-1/+2
2019-02-19Use rsvg instead of grConvertJohannes Ranke1-3/+2
as grConvert is not on CRAN
2019-02-19Change package URL to github to get source code linksJohannes Ranke1-1/+1
2019-02-19Start using travis and update a testJohannes Ranke1-5/+6
It seems the canonical SMILES for glyphosate on PubChem has dropped the designation of the two charges
2018-09-27Soil names for soil sorption tablesJohannes Ranke1-1/+1
2018-06-29More details for soil degradationJohannes Ranke1-1/+1
2018-06-22Add country field to soil degradation dataJohannes Ranke1-1/+1
2018-05-20Change pH_type to pH_mediumJohannes Ranke1-1/+1
2018-05-18Revisited soil degradation and sorptionJohannes Ranke1-1/+1
2018-05-16Vapour pressure and water solubility, use remarkJohannes Ranke1-1/+1
instead of comment, as comment is a special attribute in R
2018-03-01Rebuild static documentation with current pkdownJohannes Ranke1-2/+3
2017-06-13Make grConvert optional as it vanished on WindowsJohannes Ranke1-5/+5
2017-03-17Support a common template for depictionsJohannes Ranke1-1/+1
2017-03-15Rerun pkgdownJohannes Ranke1-1/+1
2017-03-06Some updatesJohannes Ranke1-2/+2
2016-12-19Make the pdf structures larger, update docsJohannes Ranke1-1/+1
2016-12-05Use new rdkit drawing codeJohannes Ranke1-6/+7
This is SVG only, therefore use grConvert to convert to postscript before importing using grImport. SVG size is currently hardcoded.
2016-10-14Better handling of ambiguous names and "source"sJohannes Ranke1-2/+2
2016-10-13Fix retrieving pubchem infos for ambiguous namesJohannes Ranke1-2/+2
2016-10-08Add a method to write cropped pdf filesJohannes Ranke1-1/+1
2016-09-27PythonInR optional, adapt to current webchemJohannes Ranke1-8/+17
2015-10-16Some improvements, especially in loading chyamlJohannes Ranke1-2/+2
2015-10-02Some maintenance workJohannes Ranke1-1/+1
2015-09-28Several changes heading for a release to the publicJohannes Ranke1-3/+6
- Add tests - Add staticdocs - Documentation improvements - Several small code improvements
2015-09-11Working version with basic functionalityJohannes Ranke1-2/+2
2015-08-26Initial commitJohannes Ranke1-0/+16

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